data_AVS_bmrb_pdb_report_5319 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 5319 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Comp_overall_assignment_score _AVS_analysis.Comp_typing_score _AVS_analysis.Comp_SRO_score _AVS_analysis.Comp_1H_shifts_analysis_status _AVS_analysis.Comp_13C_shifts_analysis_status _AVS_analysis.Comp_15N_shifts_analysis_status _AVS_analysis.SRO_rule_break _AVS_analysis.SRO_rule_break_probability 5319 1 1 1 1 6 ASN Anomalous Indeterminable Consistent Anomalous Indeterminable Suspicious . . 5319 1 1 1 1 83 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5319 1 1 1 1 96 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5319 1 1 1 1 98 GLN Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5319 1 1 1 1 105 ARG Anomalous Indeterminable Suspicious Anomalous Indeterminable Consistent "HE > HA" 0.9911 5319 1 1 1 1 109 GLN Anomalous Indeterminable Suspicious Anomalous Indeterminable Suspicious "HE21 > HA" 0.9988 5319 1 1 1 1 109 GLN . . . . . . "HE22 > HA" 0.9976 5319 1 1 1 1 117 HIS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5319 1 1 1 1 121 ARG Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . 5319 1 1 1 1 127 CYS Anomalous Indeterminable Consistent Anomalous Indeterminable Consistent . . stop_ loop_ _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Atom_ID _AVS_analysis.Observed_chem_shift _AVS_analysis.Observed_chem_shift_typing _AVS_analysis.Stat_chem_shift_expected _AVS_analysis.Stat_chem_shift_std _AVS_analysis.Stat_chem_shift_chi_sqr 5319 1 1 1 1 6 ASN H 8.52 . 8.37 0.65 8.1749e-01 5319 1 1 1 1 6 ASN HA 4.38 . 4.7 0.39 4.1192e-01 5319 1 1 1 1 6 ASN HB2 3.16 . 2.8 0.34 2.8968e-01 5319 1 1 1 1 6 ASN HB3 2.53 . 2.78 0.34 4.6216e-01 5319 1 1 1 1 6 ASN HD21 9.60 M 7.27 0.52 7.4374e-06 5319 1 1 1 1 6 ASN HD22 7.82 . 7.2 0.52 2.3314e-01 5319 1 1 1 1 6 ASN N 116.7 . 119.13 4.42 5.8247e-01 5319 1 1 1 1 6 ASN ND2 122.0 S 112.83 2.6 4.2042e-04 5319 1 1 1 1 83 CYS H 8.83 . 8.42 0.66 5.3446e-01 5319 1 1 1 1 83 CYS HA 4.99 . 4.73 0.57 6.4829e-01 5319 1 1 1 1 83 CYS HB2 2.26 . 2.95 0.43 1.0857e-01 5319 1 1 1 1 83 CYS HB3 2.44 . 2.98 0.45 2.3014e-01 5319 1 1 1 1 83 CYS HG 1.15 M 1.66 0.48 2.8801e-01 5319 1 1 1 1 83 CYS N 120.8 . 119.95 4.79 8.5915e-01 5319 1 1 1 1 96 CYS H 8.94 . 8.42 0.66 4.3077e-01 5319 1 1 1 1 96 CYS HA 4.72 . 4.73 0.57 9.8600e-01 5319 1 1 1 1 96 CYS HB2 -0.01 M 2.95 0.43 5.8309e-12 5319 1 1 1 1 96 CYS HB3 0.31 S 2.98 0.45 2.9685e-09 5319 1 1 1 1 96 CYS HG 0.25 M 1.66 0.48 3.3087e-03 5319 1 1 1 1 96 CYS N 123.5 . 119.95 4.79 4.5862e-01 5319 1 1 1 1 98 GLN H 8.14 . 8.22 0.62 8.9733e-01 5319 1 1 1 1 98 GLN HA 4.61 . 4.28 0.44 4.5325e-01 5319 1 1 1 1 98 GLN HB2 1.78 . 2.05 0.28 3.3490e-01 5319 1 1 1 1 98 GLN HB3 1.78 . 2.04 0.29 3.6996e-01 5319 1 1 1 1 98 GLN HG2 2.42 . 2.32 0.29 7.3022e-01 5319 1 1 1 1 98 GLN HG3 2.42 . 2.32 0.29 7.3022e-01 5319 1 1 1 1 98 GLN HE21 9.17 M 7.17 0.46 1.3749e-05 5319 1 1 1 1 98 GLN HE22 5.78 . 7.07 0.49 8.4721e-03 5319 1 1 1 1 98 GLN N 127.1 . 119.92 4.01 7.3370e-02 5319 1 1 1 1 98 GLN NE2 113.7 . 111.81 2.2 3.9029e-01 5319 1 1 1 1 105 ARG H 8.19 . 8.24 0.6 9.3359e-01 5319 1 1 1 1 105 ARG HA 5.40 . 4.27 0.44 1.0223e-02 5319 1 1 1 1 105 ARG HB2 2.43 . 1.79 0.28 2.2271e-02 5319 1 1 1 1 105 ARG HB3 1.18 . 1.78 0.28 3.2125e-02 5319 1 1 1 1 105 ARG HG2 1.68 . 1.58 0.27 7.1111e-01 5319 1 1 1 1 105 ARG HG3 1.68 . 1.58 0.27 7.1111e-01 5319 1 1 1 1 105 ARG HD2 3.04 . 3.13 0.23 6.9557e-01 5319 1 1 1 1 105 ARG HD3 2.70 . 3.13 0.22 5.0637e-02 5319 1 1 1 1 105 ARG HE 5.02 S 7.32 0.52 9.7305e-06 5319 1 1 1 1 105 ARG HH11 9.82 M 6.74 0.31 2.9176e-23 5319 1 1 1 1 105 ARG HH12 6.74 . 6.75 0.32 9.7507e-01 5319 1 1 1 1 105 ARG HH21 7.96 M 6.72 0.32 1.0662e-04 5319 1 1 1 1 105 ARG HH22 7.42 . 6.72 0.33 3.3904e-02 5319 1 1 1 1 105 ARG N 123.0 . 120.61 3.9 5.4000e-01 5319 1 1 1 1 105 ARG NE 79.6 . 89.8 12.83 4.2661e-01 5319 1 1 1 1 105 ARG NH1 77.8 . 74.78 11.38 7.9072e-01 5319 1 1 1 1 105 ARG NH2 77.4 . 75.84 11.44 8.9153e-01 5319 1 1 1 1 109 GLN H 10.02 . 8.22 0.62 3.6934e-03 5319 1 1 1 1 109 GLN HA 6.08 S 4.28 0.44 4.2969e-05 5319 1 1 1 1 109 GLN HB2 1.96 . 2.05 0.28 7.4789e-01 5319 1 1 1 1 109 GLN HB3 2.07 . 2.04 0.29 9.1761e-01 5319 1 1 1 1 109 GLN HG2 2.13 . 2.32 0.29 5.1236e-01 5319 1 1 1 1 109 GLN HG3 2.13 . 2.32 0.29 5.1236e-01 5319 1 1 1 1 109 GLN HE21 3.69 M 7.17 0.46 3.8722e-14 5319 1 1 1 1 109 GLN HE22 3.85 M 7.07 0.49 4.9835e-11 5319 1 1 1 1 109 GLN N 128.1 . 119.92 4.01 4.1360e-02 5319 1 1 1 1 109 GLN NE2 98.7 S 111.81 2.2 2.5364e-09 5319 1 1 1 1 117 HIS H 9.31 . 8.25 0.74 1.5202e-01 5319 1 1 1 1 117 HIS HA 4.31 . 4.62 0.51 5.4329e-01 5319 1 1 1 1 117 HIS HB2 0.98 S 3.12 0.43 6.4663e-07 5319 1 1 1 1 117 HIS HB3 0.55 M 3.11 0.45 1.2787e-08 5319 1 1 1 1 117 HIS HD2 6.65 . 7.08 0.5 3.8979e-01 5319 1 1 1 1 117 HIS HE1 8.05 . 8.08 0.57 9.5803e-01 5319 1 1 1 1 117 HIS N 127.6 . 119.44 4.52 7.1026e-02 5319 1 1 1 1 121 ARG H 9.14 . 8.24 0.6 1.3361e-01 5319 1 1 1 1 121 ARG HA 6.01 M 4.27 0.44 7.6680e-05 5319 1 1 1 1 121 ARG HB2 1.73 . 1.79 0.28 8.3032e-01 5319 1 1 1 1 121 ARG HB3 1.86 . 1.78 0.28 7.7510e-01 5319 1 1 1 1 121 ARG HG2 1.66 . 1.58 0.27 7.6700e-01 5319 1 1 1 1 121 ARG HG3 1.57 . 1.58 0.27 9.7046e-01 5319 1 1 1 1 121 ARG HD2 3.04 . 3.13 0.23 6.9557e-01 5319 1 1 1 1 121 ARG HD3 3.31 . 3.13 0.22 4.1325e-01 5319 1 1 1 1 121 ARG HE 7.61 . 7.32 0.52 5.7705e-01 5319 1 1 1 1 121 ARG N 120.2 . 120.61 3.9 9.1627e-01 5319 1 1 1 1 121 ARG NE 83.6 . 89.8 12.83 6.2892e-01 5319 1 1 1 1 127 CYS H 9.64 . 8.42 0.66 6.4532e-02 5319 1 1 1 1 127 CYS HA 5.20 . 4.73 0.57 4.0962e-01 5319 1 1 1 1 127 CYS HB2 3.15 . 2.95 0.43 6.4185e-01 5319 1 1 1 1 127 CYS HB3 1.90 . 2.98 0.45 1.6395e-02 5319 1 1 1 1 127 CYS HG 2.42 M 1.66 0.48 1.1335e-01 5319 1 1 1 1 127 CYS N 128.1 . 119.95 4.79 8.8856e-02 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 5319 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 1.4 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Entry_ID _Vendor.Software_ID _Vendor.Name _Vendor.Address _Vendor.Electronic_address 5319 1 "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu stop_ loop_ _Task.Entry_ID _Task.Software_ID _Task.Task 5319 1 "validate protein chemical shift assignments" stop_ loop_ _Software_citation.Entry_ID _Software_citation.Software_ID _Software_citation.Citation_ID _Software_citation.Citation_label 5319 1 2 $AVS_citation stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 5319 _Citation.ID 2 _Citation.Class citation _Citation.PubMed_ID 14872126 _Citation.Full_citation ; Moseley HN, Sahota G, Montelione GT., Assignment validation software suite for the evaluation and presentation of protein resonance assignment data. J Biomol NMR. 28, 341-55 (2004) ; _Citation.Status published _Citation.Type journal save_